(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid

C23H44O3Si — CID 102342235

IUPAC(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid
SMILESC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C23H44O3Si/c1-12-18(4)21(26-27(10,11)23(7,8)9)19(5)14-16(2)13-17(3)15-20(6)22(24)25/h12,14,17,19-21H,13,15H2,1-11H3,(H,24,25)/b16-14+,18-12+/t17-,19+,20+,21-/m0/s1
InChIKeyIWEREKOLTZCGSK-KGUMNTGNSA-N
MW396.69 g/mol
LogP7.06
Rot. Bonds10

About (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid

(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid (PubChem CID 102342235) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid.

Molecular Properties

Compound Name(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid
PubChem CID102342235
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid
SMILESC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C23H44O3Si/c1-12-18(4)21(26-27(10,11)23(7,8)9)19(5)14-16(2)13-17(3)15-20(6)22(24)25/h12,14,17,19-21H,13,15H2,1-11H3,(H,24,25)/b16-14+,18-12+/t17-,19+,20+,21-/m0/s1
InChIKeyIWEREKOLTZCGSK-KGUMNTGNSA-N
XLogP7.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid?
The IUPAC name of (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid (CID 102342235) is (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid.
What is the SMILES notation for (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid?
The canonical SMILES for (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid is C/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid?
The InChIKey is IWEREKOLTZCGSK-KGUMNTGNSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-12-18(4)21(26-27(10,11)23(7,8)9)19(5)14-16(2)13-17(3)15-20(6)22(24)25/h12,14,17,19-21H,13,15H2,1-11H3,(H,24,25)/b16-14+,18-12+/t17-,19+,20+,21-/m0/s1.
What are the key properties of (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid?
(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid has a molecular weight of 396.69 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid is sourced from PubChem (CID 102342235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).